Information card for entry 7218974

Structure parameters

• Formula: C30 H24 N2 O2
• Calculated formula: C30 H24 N2 O2
• SMILES: n1ccc(cc1)c1ccncc1.c12ccccc2cc(cc1)O.Oc1cc2c(cccc2)cc1
• Title of publication: IR spectroscopy as a probe for C‒H⋯X hydrogen bonded supramolecular synthons
• Authors of publication: Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1273
• a: 14.118 ± 0.012 Å
• b: 5.881 ± 0.005 Å
• c: 15.04 ± 0.013 Å
• α: 90°
• β: 113.629 ± 0.01°
• γ: 90°
• Cell volume: 1144 ± 1.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2784
• Weighted residual factors for all reflections included in the refinement: 0.2901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No